1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid

C14H12ClN5O3 — CID 66937339

IUPAC1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
SMILESCCC(=O)Nc1cc2nc(-n3cc(C(=O)O)cn3)[nH]c2cc1Cl
InChIInChI=1S/C14H12ClN5O3/c1-2-12(21)17-9-4-11-10(3-8(9)15)18-14(19-11)20-6-7(5-16-20)13(22)23/h3-6H,2H2,1H3,(H,17,21)(H,18,19)(H,22,23)
InChIKeyVPMPQYJLACYCSP-UHFFFAOYSA-N
MW333.74 g/mol
LogP2.45
Rot. Bonds4

About 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid

1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid (PubChem CID 66937339) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
PubChem CID66937339
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC Name1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
SMILESCCC(=O)Nc1cc2nc(-n3cc(C(=O)O)cn3)[nH]c2cc1Cl
InChIInChI=1S/C14H12ClN5O3/c1-2-12(21)17-9-4-11-10(3-8(9)15)18-14(19-11)20-6-7(5-16-20)13(22)23/h3-6H,2H2,1H3,(H,17,21)(H,18,19)(H,22,23)
InChIKeyVPMPQYJLACYCSP-UHFFFAOYSA-N
XLogP2.45
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-chloro-5-(cyclopropylsulfonylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 66937255
1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 135888974
1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
CID 142764582
ethyl 1-(6-chloro-5-phenoxy-1H-benzimidazol-2-yl)pyrazole-4-carboxylate
CID 66937474
1-[6-chloro-5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 58156014
1-(6-fluoro-5-propan-2-ylsulfonyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 58156055
1-[6-(benzylcarbamoyl)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid
CID 58156060
[1-[6-chloro-5-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazol-2-yl]pyrazol-4-yl] hydrogen carbonate
CID 90329367
1-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 58156074
1-(1-oxo-2,7-dihydropyrrolo[3,2-f]quinazolin-3-yl)pyrazole-4-carboxylic acid
CID 135860558
1-[1-[1-(4-chloro-2-fluorophenyl)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137108330
1-[1-[2-(2-chlorophenoxy)-2-methylpropyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150390

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid (CID 66937339) is 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid is CCC(=O)Nc1cc2nc(-n3cc(C(=O)O)cn3)[nH]c2cc1Cl.
What is the InChIKey of 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is VPMPQYJLACYCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c1-2-12(21)17-9-4-11-10(3-8(9)15)18-14(19-11)20-6-7(5-16-20)13(22)23/h3-6H,2H2,1H3,(H,17,21)(H,18,19)(H,22,23).
What are the key properties of 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid?
1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 333.74 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-(propanoylamino)-1H-benzimidazol-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66937339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).